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CHEMBLOCK-ZINC01444260

 MMsINC code: MMs00527793
Type: Neutral
Formula: C21H19FN2OS
SMILES:   S(CC(=O)Nc1ccccc1F)c1nc2c(c3c1CCCC3)cccc2
InChI:   InChI=1/C21H19FN2OS/c22-17-10-4-6-12-19(17)23-20(25)13-26-21-16-9-2-1-7-14(16)15-8-3-5-11-18(15)24-21/h3-6,8,10-12H,1-2,7,9,13H2,(H,23,25)

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Potential Energy
Epot(MMFF94)=94.5766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.46 g/mol  logS: -7.16028  SlogP: 4.98344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166104  Sterimol/B1: 2.6828  Sterimol/B2: 3.22796  Sterimol/B3: 3.25966
  Sterimol/B4: 8.81509  Sterimol/L: 17.5963 
 
 Surface and Volume Properties
  Accessible surface: 618.075  Positive charged surface: 366.923  Negative charged surface: 245.616  Volume: 340.375
  Hydrophobic surface: 537.184  Hydrophilic surface: 80.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.